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Computationally docked structures of congeneric ligands similar to BDBM50200941. This Compound is an exact match to PDB HET ID WZB in crystal structure 2X7T, and this crystal structure was used to guide the docking calculations.
Protein 2X7T
Reference WZB, BDBM50200941
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13424 2X7T-results_13424.mol2 0.9305 376
BDBM13425 2X7T-results_13425.mol2 4.4852 526
BDBM13426 2X7T-results_13426.mol2 4.3030 379
BDBM13427 2X7T-results_13427.mol2 0.1489 332
BDBM13428 2X7T-results_13428.mol2 4.4945 290
BDBM50134329 2X7T-results_50134329.mol2 0.8012 42;23;9;10;56
BDBM50159804 2X7T-results_50159804.mol2 3.3037 5
BDBM50171450 2X7T-results_50171450.mol2 1.3579 376
BDBM50200936 2X7T-results_50200936.mol2 3.9986 379
BDBM50200940 2X7T-results_50200940.mol2 4.0684 526
BDBM50200941 2X7T-results_50200941.mol2 3.9996 290
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of WZB from the 2X7T is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.
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